[Pw_forum] bands calculation crash
Davide Tiana
d.tiana at bath.ac.uk
Fri Mar 16 11:35:21 CET 2012
Dear all,
I am running some calculations on coordination polymers. I made
calculations on other 8 molecules and everything was ok. Making
calculation on this new molecule bands crash pushing out this error:
"
chpc-aw7:mol_i davidetiana$ [chpc-aw7:00467] *** Process received signal ***
[chpc-aw7:00467] Signal: Segmentation fault: 11 (11)
[chpc-aw7:00467] Signal code: Address not mapped (1)
[chpc-aw7:00467] Failing at address: 0x26ddb6df8
[chpc-aw7:00467] [ 0] 2 libsystem_c.dylib
0x00007fff904b4cfa _sigtramp + 26
[chpc-aw7:00467] [ 1] 3 libsystem_c.dylib
0x00007fff904501f0 gettimeofday + 43
[chpc-aw7:00467] [ 2] 4 bands.x
0x0000000107d453c9 cgracsc_ + 121
[chpc-aw7:00467] *** End of error message ***
"
I can't see any problem in the pw.x band output file :
"
Writing output data file mol_g.save
init_run : 39.73s CPU 41.63s WALL ( 1 calls)
electrons : 684.36s CPU 699.78s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 3.10s CPU 3.30s WALL ( 1 calls)
Called by electrons:
c_bands : 684.36s CPU 699.78s WALL ( 1 calls)
v_of_rho : 2.44s CPU 2.57s WALL ( 1 calls)
newd : 13.11s CPU 14.51s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.43s CPU 0.50s WALL ( 11 calls)
cegterg : 608.19s CPU 621.12s WALL ( 22 calls)
Called by *egterg:
h_psi : 546.45s CPU 562.23s WALL ( 385 calls)
s_psi : 23.37s CPU 22.46s WALL ( 385 calls)
g_psi : 1.05s CPU 1.33s WALL ( 352 calls)
cdiaghg : 6.79s CPU 6.93s WALL ( 363 calls)
Called by h_psi:
add_vuspsi : 23.84s CPU 27.38s WALL ( 385 calls)
General routines
calbec : 25.01s CPU 25.23s WALL ( 385 calls)
fft : 2.26s CPU 2.36s WALL ( 13 calls)
ffts : 0.04s CPU 0.04s WALL ( 1 calls)
fftw : 381.94s CPU 390.76s WALL ( 17028 calls)
interpolate : 0.22s CPU 0.24s WALL ( 1 calls)
davcio : 0.00s CPU 0.17s WALL ( 22 calls)
Parallel routines
fft_scatter : 86.85s CPU 89.38s WALL ( 17042 calls)
PWSCF : 12m 9.06s CPU 12m29.92s WALL
This run was terminated on: 21:26:28 15Mar2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
"
So I am lost and I am not able to manage such error.
Any help, tips or suggestion?
Thank a lot
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